Reaction Network¶

Balance chemical equations (SVD null-space), compute reaction thermodynamics ΔH from JARVIS-DFT formation energies, and build interactive d3.js bipartite reaction network graphs.

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Overview¶

Balance chemical equations (SVD null-space), compute reaction thermodynamics ΔH from JARVIS-DFT formation energies, and build interactive d3.js bipartite reaction network graphs.

Data Source

dft_3d (formation energies)

Endpoints¶

GET /reaction_network
POST /reaction_network/balance
POST /reaction_network/thermodynamics
POST /reaction_network/network

Request Models: BalanceRequest, ThermodynamicsRequest, NetworkRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/reaction_network/balance",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"equation": "Fe2O3 + C -> Fe + CO2"},
)
data = response.json()
print(data)

AGAPI Agent¶

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show reaction network for Silicon")
print(response)

Reference¶

NPJ Comp. Mat. 6, 173 (2020)